Molecule

ID:111430

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₃
Molecular Mass
249.2658
Exact Mass
249.11134136
Charge
0
InChI
InChI=1S/C12H15N3O3/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3/h4-6H,1-3,7-9H2
InChIKey
BJELTSYBAHKXRW-UHFFFAOYSA-N
Canonic Smiles
C=CCOc1nc(OCC=C)nc(n1)OCC=C
Isomeric Smiles
C=CCOc1nc(OCC=C)nc(OCC=C)n1
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
3.6128259
LogD (pH = 7.4)
3.6128259
Log P
3.6128259
Molar Refractivity
69.2373
Polarizability
25.580029
Polar Surface Area
66.36
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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